Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors

Fouedjou, Romuald Tématio; Chtita, Samir; Bakhouch, Mohamed; Belaidi, Salah; Ouassaf, Mebarka; Djoumbissie, Loris Alvine; Tapondjou, Léon Azefack; Qais, Faizan Abul

doi:10.1080/07391102.2021.1914170

Cited by 42 publications

(24 citation statements)

References 47 publications

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“…To investigate some constituents of plants intervening in apiphytotherapy against the SARS-CoV-2 virus, we have selected two targets; the Mpro coded PDB ID: 6lu7 and the SP coded PDB ID: 6m0j. The active sites of the Mpro and the SP were determined and correspond to the coordinates: x= -10.641 Å, y = 11.847 Å, z= 68.346 Å and x= -34.933 Å, y = 8.672Å , z= 29.036 Å, respectively [5], [11]. They could allowed better define the potential target drug that may protect the world from the Covid-19 pandemic, which makes them key targets for therapeutics in SARS-CoV-2.…”

Section: Structural Properties Of Selected Target Of Sars-cov-2 and T...mentioning

confidence: 99%

“…The recipes made from Cameroonian medicinal plants against respiratory tract diseases have been characterized and the plants used in the preparation of these recipes have been identified. The secondary metabolites of some of these plants have been listed and their in-silico action on the SARS-CoV-2 was revealed in a previous study [5].…”

Section: Introductionmentioning

confidence: 98%

“…Therefore, natural therapies should inspire and complete the conquests of allopathic medicine and a symbiosis should be made between phytotherapy, apitherapy and chemotherapy considering the values and risks of each therapy method [10]. This work is part of a vast program of Cameroonian flora valorization following the Covid-19 pandemic, as has already been illustrated by recent work on some plants of the Asteraceae family [5].…”

Section: Introductionmentioning

confidence: 99%

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Targeting the Main Protease and the Spike Protein of Sars-Cov-2 With Naturally Occurring Compounds From Some Cameroonian Medicinal Plants: An in-Silico Study for Drug Designing

Fouedjou

Fogang

Ouassaf

et al. 2022

J. Chil. Chem. Soc.

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Despite the social distancing and hygiene rules prescribed by the WHO, the novel Corona-virus is still on the way of a significant rapid rise in deaths. Therefore, identification of chemotherapeutic drugs against Corona Viral Infection all around the world is still requires. Some medicinal plants have a valuable therapeutic effect when mixt with honey, the obtained formulations are preliminary use in Cameroon against viral infection particularly respiratory infections. In this work, we looked for the potential anti-SARS-CoV-2 molecule throw execution of in silico computational studies of six Cameroonian plants intervening in the treatment respiratory infections in apiphytotherapy. AutoDock Vina was used for docking studies against SARS-CoV-2 main protease (Mpro) and spike (SP) proteins. We further conducted of pharmacokinetics properties and the safety profile of compounds with the top score in order to identify the best drug candidates. Totally 100 compounds were screened, of these, eighteen showed high binding affinity against SARS-CoV-2 Mpro and SP. The results suggest the effectiveness of compounds 10 and 17 obtained from Citrus Sinensis as potent drugs against SARS-CoV-2 as they tightly bind to its Mpro and SP with low binding energies. The stability of the two compounds complexed with Mpro and SP was validated through MD simulation. The availability of potent protein inhibitors and diverse of compounds from Cameroon flora scaffolds indicate the feasibility of developing potent Mpro and SP proteins inhibitors as antivirals for COVID-19. Based on further in vivo and in vitro experiments and clinical trials, some of these phytoconstituents could be proposed for effective inhibition of the replication of the SARS-CoV-2.

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Section: Structural Properties Of Selected Target Of Sars-cov-2 and T...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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Targeting the Main Protease and the Spike Protein of Sars-Cov-2 With Naturally Occurring Compounds From Some Cameroonian Medicinal Plants: An in-Silico Study for Drug Designing

Fouedjou

Fogang

Ouassaf

et al. 2022

J. Chil. Chem. Soc.

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“…The values of water solubility are given in log(mol/l) (insoluble ≤ -10 < poorly soluble < -6 < moderately soluble < -4 soluble < -2 < very soluble < 0 ≤ highly soluble). [36][37][38] The results are shown in Table 6 and suggest that the tested esters are soluble.…”

Section: Prediction Of the Pharmacokinetic Properties And Toxicitymentioning

confidence: 99%

PASS prediction, molecular docking and pharmacokinetic studies of acyl substituted bioactive galactopyranoside esters as antibacterial agents

Kawsar¹,

Ouassaf²,

Chtita³

et al. 2022

Maced. J. Chem. Chem. Eng.

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Currently, methyl-β-D-galactopyranoside (MDG) esters have become a focus of attention due to their promising biological and pharmacokinetic properties and could be a good choice in unraveling the global issue of pathogenic multidrug resistance. Structural modification of MDG can improve its mode of biological activity. In line with these efforts, a series of previously synthesized MDG esters were designed and evaluated by Prediction of Activity Spectra for Substances (PASS), molecular docking simulation, and pharmacokinetic depiction. Encouraging PASS activity was observed for several aliphatic and aromatic MDG esters, and antibacterial efficacy was more promising than other features. In support, molecular docking studies were performed against the macrolide phosphotransferase enzyme MPH to identify a potential allosteric binding site for these esters. Molecular docking indicated that the shape of the MDG esters and their ability to form multiple electrostatic and hydrogen bonds with the active site corresponds to the binding modes of other minor-groove binders. Pharmacokinetic predictions were also performed to evaluate the absorption, metabolism, and toxic properties of MDG esters. These findings demonstrate that MDG esters are promising for use as biocompatible antibacterial agents in the future.

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“…Recent studies have shown that SARS-CoV-2 shares approximately 80% nucleotide identity and 89.10% nucleotide similarity with SARS-CoV. Therefore, the main protease of SARS-CoV, 3CLpro, has been the target of several in silico investigations to develop novel inhibitors candidates (Qamar et al, 2020, Aouidate et al, 2020 , Fouedjou et al, 2021 ). The 3CLpro has a high sequence identity rate between nCoV and nCoV-2; hence, their 3CLpro are likely homologous and have identical structures and functions.…”

Section: Introductionmentioning

confidence: 99%

Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations

Chtita

Belaidi

Qais

et al. 2022

Journal of King Saud University - Science

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Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors

Cited by 42 publications

References 47 publications

Targeting the Main Protease and the Spike Protein of Sars-Cov-2 With Naturally Occurring Compounds From Some Cameroonian Medicinal Plants: An in-Silico Study for Drug Designing

Targeting the Main Protease and the Spike Protein of Sars-Cov-2 With Naturally Occurring Compounds From Some Cameroonian Medicinal Plants: An in-Silico Study for Drug Designing

PASS prediction, molecular docking and pharmacokinetic studies of acyl substituted bioactive galactopyranoside esters as antibacterial agents

Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations

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